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PUBCHEM-ZINC05196661

 MMsINC code: MMs03223093
Type: Neutral
Formula: C5H11NOS
SMILES:   SCCN(C(=O)C)C
InChI:   InChI=1/C5H11NOS/c1-5(7)6(2)3-4-8/h8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.215 g/mol  logS: -0.65294  SlogP: 0.3945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134544  Sterimol/B1: 2.50511  Sterimol/B2: 2.95346  Sterimol/B3: 3.26083
  Sterimol/B4: 4.36598  Sterimol/L: 10.443 
 
 Surface and Volume Properties
  Accessible surface: 324.223  Positive charged surface: 220.113  Negative charged surface: 104.111  Volume: 132.75
  Hydrophobic surface: 233.564  Hydrophilic surface: 90.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.